Chuan-Yun XIAO, Wu-Gao CHEN, Jin-Long YANG, Ke-Lin WANG, Shang-Da XIA
理论物理通讯. 1993, 19(3): 257-264.
The lasing action of titanium-doped chrysoberyl crystal (Ti:BeAl204) is related to the crystal-field levels of Ti3+ ions at the mirror sites, for which two kinds of energy-level diagrams were suggested under different local symmetries. To ascertain which one is reasonabk, first-principle calculations are performed on the energy levels of Ti3+ ions with four cluster models. The study supports the energy-level.diagram suggested by Sugimoto et al. under C, symmetry, but disfavors that proposed by Chiba et al. under D2h symmetry. Moreover, the results indicate that the impurity will introduce some local lattice distortion within Cs symmetry and a reasonable distorted geometrical configuration of cluster (TiO6)9- is proposed, with which experimental data can be satisfactorily explained and for which various electronic properties are further presented.